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ID: ALA2000342
Max Phase: Preclinical
Molecular Formula: C7H3Cl2N3S2
Molecular Weight: 264.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(/N=c2\ssnc2Cl)nc1
Standard InChI: InChI=1S/C7H3Cl2N3S2/c8-4-1-2-5(10-3-4)11-7-6(9)12-14-13-7/h1-3H/b11-7-
Standard InChI Key: WMFVRSWPSFMZFZ-XFFZJAGNSA-N
Associated Targets(Human)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
HK1 Tchem Hexokinase type I (266 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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Plasmodium falciparum (966862 Activities)
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HSP90 (947 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 264.16 | Molecular Weight (Monoisotopic): 262.9145 | AlogP: 3.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.37 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):